CID 15884629

4890-01-1

Structural Information

Molecular Formula
C8H6O5
SMILES
C1OC2=C(O1)C=C(C(=C2)C(=O)O)O
InChI
InChI=1S/C8H6O5/c9-5-2-7-6(12-3-13-7)1-4(5)8(10)11/h1-2,9H,3H2,(H,10,11)
InChIKey
ZTARHDAAHPNGMF-UHFFFAOYSA-N
Compound name
6-hydroxy-1,3-benzodioxole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

182.02153 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.02881 131.6
[M+Na]+ 205.01075 140.6
[M-H]- 181.01425 135.5
[M+NH4]+ 200.05535 150.4
[M+K]+ 220.98469 141.1
[M+H-H2O]+ 165.01879 127.4
[M+HCOO]- 227.01973 151.0
[M+CH3COO]- 241.03538 174.1
[M+Na-2H]- 202.99620 138.6
[M]+ 182.02098 133.6
[M]- 182.02208 133.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe